(4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-en-3-one

C7H9NO — CID 135081040

IUPAC(4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESCN1C(=O)[C@@H]2C=CC1C2
InChIInChI=1S/C7H9NO/c1-8-6-3-2-5(4-6)7(8)9/h2-3,5-6H,4H2,1H3/t5-,6?/m1/s1
InChIKeyAGXNUOXYTYVGRD-LWOQYNTDSA-N
MW123.15 g/mol
LogP0.40
Rot. Bonds

About (4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-en-3-one

(4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-en-3-one (PubChem CID 135081040) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is (4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-en-3-one.

Molecular Properties

Compound Name(4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-en-3-one
PubChem CID135081040
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name(4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESCN1C(=O)[C@@H]2C=CC1C2
InChIInChI=1S/C7H9NO/c1-8-6-3-2-5(4-6)7(8)9/h2-3,5-6H,4H2,1H3/t5-,6?/m1/s1
InChIKeyAGXNUOXYTYVGRD-LWOQYNTDSA-N
XLogP0.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The IUPAC name of (4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-en-3-one (CID 135081040) is (4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-en-3-one.
What is the SMILES notation for (4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The canonical SMILES for (4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-en-3-one is CN1C(=O)[C@@H]2C=CC1C2.
What is the InChIKey of (4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The InChIKey is AGXNUOXYTYVGRD-LWOQYNTDSA-N. The full InChI is InChI=1S/C7H9NO/c1-8-6-3-2-5(4-6)7(8)9/h2-3,5-6H,4H2,1H3/t5-,6?/m1/s1.
What are the key properties of (4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
(4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-en-3-one has a molecular weight of 123.15 g/mol, XLogP of 0.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-methyl-2-azabicyclo[2.2.1]hept-5-en-3-one is sourced from PubChem (CID 135081040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).